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RESEARCH
Faculty
Vijay Kumar
Research Professor; Director,
Dr. Vijay Kumar Foundation
Education Details
Ph.D. , University of Roorkee, 1977
M.Sc. (Solid State Physics), University of Roorkee, 1972

Professional Experience
About 40 years of research experience in theoretical condensed matter physics and materials science related to electronic structure of a wide variety of materials in different forms including clusters, nanoparticles, nanowires, nanotubes, layers, surfaces, and bulk materials. About 200 publications in international journals with about 4000 citations and 4 edited books, coordinated Diploma Course in Condensed Matter Physics and directed several Research Workshops/Schools at the International Centre for Theoretical Physics, Trieste, Italy.

Research Interests:
Ab initio studies of nanomaterials including clusters, nanoparticles, nanowires, and nanotubes, graphene and related systems, surfaces of metals and semiconductors, materials for Li ion batteries, fuel cells, catalysis, materials for opto-electronic applications, hard and light materials, laser materials such as YAG, segregation in materials, bulk metallic glasses and quasicrystals, biological systems.

Select Publications:
1. Atomic structure and edge magnetism in MoS2+x parallelogram shaped platelets, J. Karthikeyan, V. Kumar, P. Murugan, Physical Chemistry & Chemical Physics 15, 13077 (2013).

2. Prediction of rock salt structure of (InN)32 nanoparticles from first principles calculations, P. Kaur, S. S. Sekhon, and V. Kumar, Journal of Chemical Physics 138, 114310 (2013).

3. Density Functional Calculations of the Structural and Electronic Properties of (Y2O3)n(0, ± 1) Clusters with n = 1-10, Amol B. Rahane, Punam A. Murkute, M. D. Deshpande, and V. Kumar, Journal of Physical Chemistry A117, 5542 (2013).

4. Interaction of a carbon atom on small platinum clusters and its effects on hydrogen binding,V. Babar, S. Jaiswal, and V. Kumar, Chemical Physics Letters 560, 42 (2013).

5. Growth behavior, electronic structure, and vibrational properties of SinY anion clusters (n =4- 20): Metal atom as linker and endohedral dopant, S. Jaiswal, V. Babar, and V. Kumar, Physical Review B (2013) in press.

6. High symmetry Nbn and Tan (n = 12, 15, and 17) clusters: High magnetic moments and the finding of superatoms with doping, Computational and Theoretical Chemistry, Vol. 1021 (2013) pp. 149-154

7. Evolution of atomic and electronic structure of magnetic Gd doped gold clusters, P. P. Shinde, B. D. Yadav, and V. Kumar, Journal of Materials Science 47, 7642 (2012).

8. Non-stoichiometric Mn-doped ZnO magic nanoclusters and their composite structures from ab initio calculations, S. P. Nanavati, V. Sundararajan, S. Mahamuni, S. V. Ghaisas, and V. Kumar, Physical Review B 86, 205320 (2012).

9. Semiconducting Graphene, P.P. Shinde and V. Kumar, Nano Life 2, 1230009 (2012)

Books:
Clusters and Fullerenes, World Scientific Publication (1993) Eds. V. Kumar, T. P. Martin and E. Tosatti

Methods of Electronic Structure Calculations, World Scientific Publication (1994) Eds. V. Kumar, O. K. Andersen and A. Mookerjee

Frontiers in Materials Modelling and Design, Springer Verlag (1997) Eds. V. Kumar, S. Sengupta and B. Raj

Nanosilicon, Elsevier (2008), reprinted (2008), Ed. V. Kumar

Special Issues of Journals:
Special Issue of Bull. Mat. Sci. 20 (1997) Proc. of the Conference  “Defects in Condensed Media” Guest Editors K. Krishan, V. Kumar and C.S.  Sundar
Special Issue of Bull. Mat. Sci. 26, No. 1 (2003), Proc. of the First Conference of Asian Consortium for Computational Materials Science (ACCMS-1), Guest Editor G. P. Das, V. Kumar, S. Ranganathan, and U. Waghmare
Special Issue of Computational Materials Science 36 (2006) Proc. of the Second Conference of Asian Consortium for Computational Materials Science, Guest Editors V. Kumar. R. Belosludov, V. R. Belosludov, and Y. Kawazoe
Special Issue of Journal of Materials Science on “Recent Advances in First Principles Computations in Materials Research” (2012) Guest Editors R. Ramprasad , V. Kumar, L. R. C. Fonseca, and B. R. Tuttle

Journal papers:
Electronic structure of disordered alloys- generalized coherent potential approximation and effects of environment - V. Kumar, D. Kumar and S.K. Joshi
Phys. Rev. B 11, 2831 (1975)
Chemical compositions at alloy surfaces, Phys. Rev. B 23, 3756 (1981)
Surface core-level binding energy shifts in alloys - V. Kumar, D. Tomanek and K.H.
Bennemann, Solid State Commun. 39, 987 (1981)
Electronic Structure of transition metal-transition metal interfaces:Pd on (110) - V. Kumar and K.H. Bennemann, Phys. Rev. B 28, 3138 (1983)
Cohesion of metal clusters in transition metal compounds of type M5X4 - V. Kumar and V. Heine, J. Phys. F 14, 365 (1984)
Order-disorder transitions and segregation at the (100) surface of Cu-Au alloys - V. Kumar and K.H. Bennemann, Phys. Rev. Lett. 53, 278(1984)
Characterization and decoration of 2d Penrose lattice - V. Kumar, D. Sahoo and G. Athithan
Phys. Rev. B 34, 6924 (1986)
Local environment dependence of the electronic structure of a Penrose lattice - V. Kumar and G. Athithan, Phys. Rev. B 35 (Rapid Communications), 906 (1987)
Electronic structure of a quasiperiodic superlattice - V. Kumar and G. Ananthakrishna
Phys. Rev. Lett. 59, 1476 (1987)
Structure, growth and bonding nature of Mg clusters - V. Kumar and R. Car
Phys. Rev. B 44, 8243 (1991)
Enhanced stability of Magic clusters: A case study of icosahedric Al12X, X = B, Al, Ga, C, Si, Ge, Ti, and As - X. G. Gong and V. Kumar, Phys. Rev. Lett. 70, 2078 (1993)
Structure and electronic properties of Al14 and Al13Na clusters, Phys. Rev. B 57, 8827 (1998)
Al10Li8: A new class of compound cluster, Phys. Rev. B 60, 2916 (1999)
Metallic coverings of calcium on C60 - X.-G. Gong and V. Kumar
Chem. Phys. Lett. 334, 238 (2001)
Metal-encapsulated fullerenelike and cubic caged clusters of silicon - V. Kumar and Y. Kawazoe, Phys. Rev. Lett. 87, 045503 (2001)
Hund’s rule in metal clusters: Prediction of high magnetic moment state of Al12Cu from first principles calculations - V. Kumar and Y. Kawazoe, Phys. Rev. B 64, 115405 (2001)
Atomic and electronic structures of niobium clusters - V. Kumar and Y. Kawazoe
Phys. Rev. B 65, 125403 (2002)
Symmetry-driven phase transformations in single wall carbon nanotube bundles under
hydrostatic pressure - M. H.F. Sluiter, V. Kumar and Y. Kawazoe
Phys. Rev. B 65, Rapid Communications 161402 (2002)
Metal-encapsulated icosahedral superatoms of germanium and tin with large gaps:
Zn@Ge12 and Cd@Sn12 - V. Kumar and Y. Kawazoe, Appl. Phys. Lett. 80, 859 (2002)
Metal encapsulated caged clusters of germanium: similar gaps but a different growth from
Silicon - V. Kumar and Y. Kawazoe, Phys. Rev. Lett. 88, 235504 (2002)
Icosahedral growth, magnetic behavior and adsorbate-induced metal-non-metal transition in
palladium clusters - V. Kumar and Y. Kawazoe, Phys. Rev. B 66, 144413 (2002)
Cluster assembled metal encapsulated thin nanotubes of silicon - A.K. Singh, V. Kumar,
T.M. Briere, and Y. Kawazoe, Nano Lett. 2, 1243 (2002)
Cyclic and linear polymeric structures of Al nH3n (n=3--7) molecules Cyclic and polymeric
structures of AlnH3n (n = 3-8) - H. Kawamura, V. Kumar, Q. Sun, and Y. Kawazoe
Phys. Rev. A 67, 063205 (2003)
Metal-doped magic clusters of Si, Ge, and Sn: The finding of a magnetic superatom -
V. Kumar and Y. Kawazoe, Appl. Phys. Lett. 83, 2677 (2003),
Selected by Editors of Nature Materials for Research Notes,
Magnetic superatoms, Nature Materials 2, 704 (2003)
Na adsorption on the Si(111) 7X7 surface: From two dimensional gas to nanocluster array - K.H. Wu, Y. Fujikawa, T. Nagao, Y. Hasegawa, K.S. Nakayama, Q.K. Xue, E.G. Wang, T.M. Briere, V. Kumar, Y. Kawazoe, S.B. Zhang and T. Sakurai
Phys. Rev. Lett. 91, 126101 (2003)
Hydrogenated silicon fullerenes: Effects of H on the stability of metal-encapsulated silicon clusters - V. Kumar and Y. Kawazoe, Phys. Rev. Lett. 90, 055502 (2003)
Magnetism in transition metal doped silicon nanotubes - A.K. Singh, T.M. Briere, V.
Kumar and Y. Kawazoe, Phys. Rev. Lett. 91, 146802 (2003)
Ab initio calculations of electronic structure, polarizabilities, Raman and infrared spectra, optical gaps and absorption spectra of M@Si16 (M= Ti and Zr) clusters - V. Kumar, T.M. Briere, and Y. Kawazoe, Phys. Rev. B 68, 155412 (2003).
Ultra-stable Nanoparticles of CdSe Revealed from Mass Spectrometry - A. Kasuya, R. Sivamohan, Y. Barnakov, I. Dmitruk, T. Nirasawa, V. Romanyuk, V. Kumar, S. Mamykin, K. Tohji, V. Jeyadevan, K. Shinoda, T. Kudo, O. Terasaki, Z. Liu, R. Belosludov, V. Sundararajan, Y. Kawazoe, Nature Materials 3, 99 (2004)
See also NEWS AND VIEWS, Nanomaterials Nanocluster magic
Nature Materials News and Views (01 Feb 2004)
Stable geometries and magnetic properties of single-walled carbon nanotubes doped with 3d transition metals: a first principles study - Y. Yagi, T.M. Briere, M.H.F. Sluiter, V. Kumar, A.A. Farajian, and Y. Kawazoe, Phys. Rev. B 69, 075414 (2004)
Metal encapsulated nanotubes of silicon and germanium - A.K. Singh, V. Kumar and Y.
Kawazoe (Invited review), J. Mat. Chem. 14, 555 (2004),
Predictions of novel nanostructures of silicon by metal encapsulation, Comp. Mater. Sci.
30, 260 (2004)
Smallest magic caged clusters of Si, Ge, Sn, and Pb by encapsulation of transition metal
atom - V. Kumar, A.K. Singh, and Y. Kawazoe, Nano Lett. 4, 677 (2004).
Origin of permanent dipole moments in niobium clusters - K. Andersen, V. Kumar, Y.
Kawazoe, and W. Pickett, Phys. Rev. Lett. 93, 246105 (2004).
Growth behavior of metal-doped silicon clusters SinM (M = Ti, Zr, and Hf; n =8-16) -
H. Kawamura, V. Kumar, anad Y. Kawazoe, Phys. Rev. B 71, 075423 (2005)
Stabilizing the silicon fullerene Si20 by thorium encapsulation - A.K. Singh, V. Kumar and
Y. Kawazoe, Phys. Rev. B 71, 115429 (2005)
Atomc structures and magnetism in small MoS2 and WS2 clusters - P. Murugan, V. Kumar, Y. Kawazoe, and N. Ota, Phys. Rev. A 71, 063203 (2005)
Simple cubic magic clusters of rhodium stabilized with eight-center bonding: Magnetism
and growth behavior - Y.-C. Bae, V. Kumar, H. Osanai, Y. Kawazoe
Phys. Rev. B 72, 125427 (2005)
Pristine Semiconducting [110] Silicon Nanowires - A.K. Singh, V. Kumar, R. Note, and Y.
Kawazoe, Nano Lett. 5, 2302 (2005)
Alchemy at the nanoscale: magic heteroatom clusters and assemblies, Comp. Mater. Sci.
36, 1 (2006)
Thickness dependence of the atomic and electronic structures of TiO2 rutile (110) slabs and
the effects on supported magnetic clusters of Pd and Rh - P. Murugan, V. Kumar, and Y.
Kawazoe, Phys. Rev. B 73, 075401 (2006).
Mechanism of the increase in bulk modulus of perovskite ScRh3Bx by vacancies - R. Sahara, T. Shishido, A. Nomura, K. Kudou, S. Okada, V. Kumar, K. Nakajima, and Y. Kawazoe, Phys. Rev. B 73, 184102 (2006)
Effects of morphology and doping on electronic properties of hydrogenated silicon
nanowires - implications for sensors – A. K. Singh, V. Kumar, R. Note, and Y. Kawazoe
Nano Lett. 6, 920 (2006)
Hydrogenated caged clusters of Si, Ge, and Sn and their endohedral doping with atoms: Ab
initio study - V. Kumar and Y. Kawazoe, Phys. Rev. B 75, 155425 (2007)
Appeared in Physical Review B Kaleidescope in April 2007.
see: http://prb.aps.org/kaleidoscope/prb/75/15/155425
Ab initio Study of Structural Stability of Mo-S Clusters and Size Specific stoichiometries of
Magic Clusters - P. Murugan, V. Kumar, Y. Kawazoe, and Norio Ota
J. Phys. Chem, A 111, 2778 (2007)

Assembling Nanowires from Mo-S Clusters and Effects of Iodine Doping on Electronic Structure - P. Murugan, V. Kumar, Y. Kawazoe, and N. Ota, Nano Lett. 7, 2214 (2007)
Ab initio studies of structural, elastic, and electronic properties of RRh3BX (R=Sc, Y, La,
and Ce) - H. Kojima, R. Sahara, T. Shishido, A. Nomura, K. Kudou, S. Okada, V. Kumar,
K. Nakajima, and Y. Kawazoe, Appl. Phys. Lett. 91, 081901 (2007)
Evolution of atomic and electronic structure of Pt clusters: Planar, layered, pyramidal, cage, cubic, and octahedral growth - V. Kumar and Y. Kawazoe, Phys. Rev. B 77, 205418 (2008)
Lithiated assemblies of metal chalcogenide nanowires - P. Murugan, V. Kumar, Y.
Kawazoe, and N. Ota, Appl. Phys. Lett. 92, 203112 (2008)
Coating of a layer of Au on Al13: The finding of icosahedral Al@Al12Au20- and Al12Au20 2- fullerenes using ab initio pseudopotential calculations, Phys. Rev. B 79, 085423 (2009),
appeared in Physical Review B Kaleidescope in Feb. 2009 See
http://prb.aps.org/kaleidoscope/February2009
Atomic scale heterogeneity of a multicomponent bulk metallic glass with excellent glass
forming ability - T. Fujita, K. Konno, W. Zhang, V. Kumar, M. Matsuura, A. Inoue, T.
Sakurai, and M.W. Chen, Phys. Rev. Lett. 103, 075502 (2009)
Gd@Au15: A magic magnetic gold cluster for cancer therapy and bio-imaging - B. D.
Yadav and V. Kumar, Appl. Phys. Lett. 97, 133701 (2010),
Direct band gap opening in graphene by BN doping: Ab initio calculations, P.P. Shinde and
V. Kumar, Phys. Rev. B 84, 125401 (2011)
Atomic and electronic structure of Pd40Ni40P20 bulk metallic glass from ab initio
simulations, V. Kumar, T. Fujita, K. Konno, M. Matsuura, M.W. Chen, A. Inoue, and Y.
Kawazoe, Phys. Rev. B 84, 134204 (2011)
Discovery of a nonstoichiometric Zn11MnSe13 magnetic magic quantum dot from ab initio calculations - S. P. Nanavati, V. Sundararajan, S. Mahamuni, S. V. Ghaisas, and V. Kumar, Phys. Rev. B 84, 045306 (2011).
Energetics and electronic structure of GaN codoped with Eu and Si, A. V. Bruno Cruz, P. P. Shinde, V. Kumar, and J.M. Zavada, Phys. Rev. B85, 045203 (2012)
Empty cage to three-dimensional structural transition in nanoparticles of III-V compound
semiconductors: The finding of magic (AlP)13 and (GaP)32 - P. Kaur, S. Sekhon, and V. Kumar, Phys. Rev. B 85, 085429 (2012).
First Principles Calculations for Structural, Electronic, and Magnetic Properties of Gadolinium-Doped Alumina Clusters – A. Rahane, M.D. Deshpande, and V. Kumar, J. Phys. Chem. C 116, 6115 (2012).

National & International Recognition:
Gold medal in M.Sc. (Physics) University of Roorkee 1972
UGC National Associateship 1977
Junior Associateship of International Centre for Theoretical Physics (ICTP), Trieste, Italy 1978 Alexander von Humboldt Fellowship 1979 at Freie University Berlin
ICTP Associateship 1986
Materials Research Society of India (MRSI) Medal 1996
Japan Society for Promotion of Science Invitation Fellowship 2003
First Asian Consortium for Computational Materials Science (ACCMS) Award 2004
Visiting Scientist, Cavendish Laboratory, Cambridge University1982
Visiting Scientist, International School of Advanced Studies (SISSA), Trieste, Italy 1990
Visiting Professor, Laboratoire Aime Cotton, CNRS 1996
Visiting Professor/Scientist, Institute for Materials Research, Tohoku University, Sendai, Japan Invited Researcher, Research Institute for Computational Sciences, AIST, Tsukuba/Hokkaido Univ.;
Guest at IMSc Chennai.
Member of Editorial Board of Materials Transactions published from Japan Institute of Metals

Executive Summary:
Prof. Kumar started his research career in theory of disordered alloys and received his Ph.D. from University of Roorkee. In 1979 he was awarded the prestigious Alexander von Humboldt Fellowship in Germany where he worked on problems related to surfaces of metals and alloys. He returned to India in 1985 and worked in the area of quasicrystals – a hot topic at that time. He characterized the Penrose lattice and developed atomic models of decagonal phase of quasicrystals. He is the first person in India to have started work on Car-Parrinello method soon after its development. This ab initio molecular dynamics method is now the most important development in the area of electronic structure of materials and it has led to the possibilities of designing materials at the atomistic level by computer simulations.  Using this method Prof. Kumar has done pioneering work in the area of nanomaterials. He predicted silicon fullerenes from computer simulations and these have now been realized in laboratory. Such examples are few where theoretical predictions led to experimental work. His work is now followed worldwide.

Prof. Kumar made important contributions in the area of education also. He was invited to coordinate the Diploma Programme in Condensed Matter Physics at the ICTP Trieste, Italy – an institute of UNESCO and IAEA, in order to prepare bright students from developing countries for research. This programme became very successful. Prof. Kumar promoted computational materials science in India by organizing conferences. He proposed to have a subject group on Computer Aided Design of Materials in Materials Research Society of India (MRSI) and served its first Chairman. Prof. Kumar was also President of Indian Physics Association (Kalpakkam Chapter) and there he also contributed to expose the school children to developments in science.  Prof. Kumar was also instrumental in greatly contributing to the formation of Asian Consortium for Computational Materials Science (ACCMS) in 2000 and it has now become a well established forum for researchers in Asia. He was given the first ACCMS Award for his scientific dedication and contributions to the formation of ACCMS. To promote education and research, Prof. Kumar has also established Dr. Vijay Kumar Foundation of which he is the Founder President.

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